Compound information
- Natural Products
- ZC2937832
- Molecular Formula
- C24H23F2N3O
- Molecular Weight
- 407.180918796 g/mol
- Structure
-
- IUPAC Name
- 4-[bis(4-fluorophenyl)methyl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C24H23F2N3O/c25-20-10-6-18(7-11-20)23(19-8-12-21(26)13-9-19)28-14-16-29(17-15-28)24(30)27-22-4-2-1-3-5-22/h1-13,23H,14-17H2,(H,27,30)
- InChI Key
- DXGOCKUYFYQXJH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
- Source
- ZINC000013686783
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.616 |
| LogS | -4.465 | LogD | 4.716 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.467 |
| HIA | 0.972 | F20 % | 0.99 |
| F30 % | 0.972 | Caco-2 | -4.86 |
| MDCK | -4.844 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.04 | PPB | 99.218 |
| VD | 1.597 | Fu | 1.968 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.103 | CYP1A2 substrate | 0.876 |
| CYP2A6 substrate | 0.851 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.788 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.96 | CYP2C9 inhibitor | 0.927 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.987 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.754 |
| CYP3A4 inhibitor | 0.107 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.032 | CL | 6.087 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.995 | Hepatotoxicity | 0.766 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.361 |
| FDAMDD | 0.84 | Skin Sensitization | 0.801 |
| Carcinogenicity | 0.111 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.263 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.806 | IGC50 | 3.775 |
| LC50FM | -5.121 | LC50DM | 0.261 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.375 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.562 | NR-Aromatase | 0.056 |
| NR-ER | 0.37 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.248 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.332 | SR-HSE | 0.175 |
| SR-MMP | 0.552 | SR-p53 | 0.153 |
Similar covalent drugs
No similar covalent drugs found for this compound.